2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)-N,N-dimethylacetamide

• ChemBase编号: 446383
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC(=O)N(C)C)CC2OCCC2)CC1
• Canonical SMILES: O=C(N(C)C)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H37N3O2/c1-25(2)24(28)18-26(17-23-8-5-13-29-23)16-19-9-11-27(12-10-19)22-14-20-6-3-4-7-21(20)15-22/h3-4,6-7,19,22-23H,5,8-18H2,1-2H3
• InChIKey: VNVCPAGUUCZRCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)-N,N-dimethylacetamide
• IUPAC传统名: 2-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)-N,N-dimethylacetamide
• 别名: N~2~-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N~1~,N~1~-dimethyl-N~2~-(tetrahydrofuran-2-ylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4235032
• LogD (pH = 7.4): -0.6282956
• Log P: 2.327348
• 摩尔折射率: 118.5595 cm^3
• 极化性: 46.093113 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.29
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7